Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. - Jaroslav Koca; Chang-Guo Zhan; Robert C. Rittenhouse; Rick L. Ornstein (J. Comput. Chem., 2003)

Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory. - Jian Wan 004; Li Zhang; Guangfu Yang; Chang-Guo Zhan (J. Chem. Inf. Model., 2004)

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine. - Chang-Guo Zhan; Shi-Xian Deng; Jaime G. Skiba; Beth A. Hayes; Sarah M. Tschampel; George C. Shields; Donald W. Landry (J. Comput. Chem., 2005)

Rational design of an enzyme mutant for anti-cocaine therapeutics. - Fang Zheng 008; Chang-Guo Zhan (J. Comput. Aided Mol. Des., 2008)

Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations. - Ying Xiong; Hai-Ting Lu; Chang-Guo Zhan (J. Comput. Chem., 2008)

Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure-Activity Correlation. - Mohamed Diwan M. AbdulHameed; Adel Hamza; Junjun Liu; Xiaoqin Huang; Chang-Guo Zhan (J. Chem. Inf. Model., 2008)

Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1. - Mohamed Diwan M. AbdulHameed; Adel Hamza; Junjun Liu; Chang-Guo Zhan (J. Chem. Inf. Model., 2008)

Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutations. - Xiao-Lei Zhu; Ge-Fei Hao; Chang-Guo Zhan; Guangfu Yang (J. Chem. Inf. Model., 2009)

Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of alpha-keto acids. - Ying Xiong; Junjun Liu; Guangfu Yang; Chang-Guo Zhan (J. Comput. Chem., 2010)

Ligand-Based Virtual Screening Approach Using a New Scoring Function. - Adel Hamza; Ning-Ning Wei; Chang-Guo Zhan (J. Chem. Inf. Model., 2012)

Modeling of Pharmacokinetics of Cocaine in Human Reveals the Feasibility for Development of Enzyme Therapies for Drugs of Abuse. - Fang Zheng 008; Chang-Guo Zhan (PLoS Comput. Biol., 2012)

Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor. - Ge-Fei Hao; Sheng-Gang Yang; Guangfu Yang; Chang-Guo Zhan (J. Comput. Chem., 2013)

Novel Mycosin Protease MycP1 Inhibitors Identified by Virtual Screening and 4D Fingerprints. - Adel Hamza; Jonathan M. Wagner; Timothy J. Evans; Mykhaylo S. Frasinyuk; Stefan Kwiatkowski; Chang-Guo Zhan; David S. Watt; Konstantin V. Korotkov (J. Chem. Inf. Model., 2014)

Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies. - Adel Hamza; Jonathan M. Wagner; Ning-Ning Wei; Stefan Kwiatkowski; Chang-Guo Zhan; David S. Watt; Konstantin V. Korotkov (J. Chem. Inf. Model., 2014)

In Silico Observation of the Conformational Opening of the Glutathione-Binding Site of Microsomal Prostaglandin E2 Synthase-1. - Shuo Zhou; Ziyuan Zhou; Kai Ding; Yaxia Yuan; Fang Zheng 008; Chang-Guo Zhan (J. Chem. Inf. Model., 2019)

Multi-objective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex. - Hongsong Feng; Rui Wang 072; Chang-Guo Zhan; Guo-Wei Wei 001 (CoRR, 2023)

Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19. - Zhe Li 029; Chengkun Wu; Yishui Li; Runduo Liu; Kai Lu 001; Ruibo Wang; Jie Liu 002; Chunye Gong; Canqun Yang; Xin Wang 111; Chang-Guo Zhan; Hai-Bin Luo (Int. J. High Perform. Comput. Appl., 2023)

Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction. - Trung Nguyen; Md Masud Rana; Farjana Tasnim Mukta; Chang-Guo Zhan; Duc Duy Nguyen (CoRR, 2025)